oryzalin_CONF13_octanol

Title:	oryzalin_CONF13_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378400
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H18N4O6S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
oryzalin_CONF13_octanol
S	-3.756146	0.043497	-0.046163
O	-4.230018	-1.187779	0.556683
O	-4.175880	1.336972	0.458162
O	0.217035	-3.438650	-0.503997
O	0.365487	3.336417	0.597228
O	1.424097	-2.707759	1.100236
O	1.519143	2.596594	-1.040821
N	2.228434	-0.100664	0.000781
N	0.627930	-2.553748	0.207542
N	0.731645	2.451587	-0.138069
N	-4.200616	-0.013005	-1.619558
C	2.968414	-1.096310	-0.774689
C	3.065366	0.812246	0.783652
C	0.873946	-0.056780	0.007666
C	3.882983	-0.483656	-1.831808
C	2.582507	1.105203	2.199744
C	0.060781	-1.222376	0.015779
C	0.116836	1.141562	0.027445
C	-1.984136	0.007069	0.010319
C	-1.315857	-1.203845	-0.030933
C	-1.263780	1.182357	0.075792
C	3.137033	0.146700	-2.996082
C	2.526961	-0.114816	3.104052
H	2.276826	-1.745974	-1.310139
H	3.557618	-1.719516	-0.097522
H	4.030686	0.310966	0.873764
H	3.273448	1.742188	0.250341
H	4.571567	0.235243	-1.381797
H	4.507302	-1.301406	-2.201451
H	3.295793	1.827055	2.605566
H	1.617389	1.614947	2.221544
H	-1.864839	-2.137023	-0.029716
H	-1.770584	2.138430	0.099763
H	2.510133	0.978750	-2.680964
H	3.834478	0.529831	-3.742204
H	2.494198	-0.583234	-3.492675
H	2.346151	0.185550	4.136838
H	1.728433	-0.800326	2.825067
H	3.467311	-0.669330	3.082437
H	-3.925250	0.792899	-2.170998
H	-3.990219	-0.886925	-2.090532

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C19	1.773284
S1	O3	1.450379
S1	N11	1.635946
S1	O2	1.450524
O4	N9	1.207549
O5	N10	1.207335
O6	N9	1.206028
O7	N10	1.206707
N8	C12	1.462954
N8	C13	1.465178
N8	C14	1.355216
N9	C17	1.459788
N10	C18	1.456554
N11	H41	1.014800
N11	H40	1.014590
C12	H25	1.092750
C12	C15	1.526199
C12	H24	1.089525
C13	C16	1.524563
C13	H26	1.091441
C13	H27	1.092021
C14	C17	1.421238
C14	C18	1.417614
C15	C22	1.519646
C15	H29	1.093218
C15	H28	1.092462
C16	H31	1.091681
C16	H30	1.092950
C16	C23	1.519640
C17	C20	1.377555
C18	C21	1.382064
C19	C21	1.380037
C19	C20	1.383695
C20	H32	1.082684
C21	H33	1.082359
C22	H35	1.090833
C22	H34	1.088398
C22	H36	1.092083
C23	H39	1.091884
C23	H38	1.088762
C23	H37	1.090669

Solvation input


CPCM Dielectric	-0.04251980Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1536.59790793	Eh
Nuclear Repulsion	2347.31444508	Eh
Electronic Energy	-3883.91235301	Eh
One Electron Energy	-6768.42068328	Eh
Two Electron Energy	2884.50833026	Eh
Potential Energy	-3067.71508680	Eh
Kinetic Energy	1531.11717887	Eh
Virial Ratio	2.00357956
Dispersion correction	-0.025168374	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.96335	-27.86570	2.09765
y	0.45399	-0.59217	-0.13818
z	-2.87472	0.90185	-1.97286
μ [Debye]			7.32789

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1536.59790793	Eh
Final Single Point Energy	-1536.6230763
CPCM Dielectric	-0.0425198	Eh
Nuclear Repulsion	2347.31444508	Eh
Dispersion correction	-0.025168374	Eh

Report data

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